First principle prediction of half-metallic ferromagnetism in zinc-blende M Bi (M=CaM=Ca, Sr, Ba)

The first-principle calculations have been performed to investigate the zinc-blende compounds of alkaline elements with the Bi atom to find new half-metallic ferromagnets. It is found that CaBi, SrBi and BaBi are true half-metallic ferromagnets with the magnetic moment of 1μB1μB/formula unit. Their half-metallicity can be maintained within a wide range of lattice constants.